[[(4R,6R)-4-(6-Aminopurin-9-Yl)-1',3',5'-Trinitrospiro[3a,4,6,6a-Tetrahydrofuro[3,4-d][1,3]Dioxole-2,6'-Cyclohexa-1,3-Diene]-6-Yl]Methoxy-Hydroxyphosphoryl] Hydrogen Phosphate
[CAS# 77450-67-0]

Identification

• Name: [[(4R,6R)-4-(6-Aminopurin-9-Yl)-1',3',5'-Trinitrospiro[3a,4,6,6a-Tetrahydrofuro[3,4-d][1,3]Dioxole-2,6'-Cyclohexa-1,3-Diene]-6-Yl]Methoxy-Hydroxyphosphoryl] Hydrogen Phosphate
• Synonyms: [[(4R,6R)-4-(6-Aminopurin-9-Yl)-1',3',5'-Trinitro-Spiro[3A,4,6,6A-Tetrahydrofuro[3,4-D][1,3]Dioxole-2,6'-Cyclohexa-1,3-Diene]-6-Yl]Methoxy-Hydroxy-Phosphoryl] Hydrogen Phosphate; [[(4R,6R)-4-(6-Amino-9-Purinyl)-1',3',5'-Trinitro-6-Spiro[3A,4,6,6A-Tetrahydrofuro[3,4-D][1,3]Dioxole-2,6'-Cyclohexa-1,3-Diene]Yl]Methoxy-Hydroxyphosphoryl] Hydrogen Phosphate; 2',3'-O-(2,4,6-Trinitrophenyl)Adenosine 5'-Diphosphate
• Molecular Formula: C₁₆H₁₅N₈O₁₆P₂
• Molecular Weight: 637.29
• CAS Registry Number: 77450-67-0
• SMILES: [C@H]1(O[C@@H](C2OC3(OC12)C(=CC(=CC3[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)CO[P](O[P]([O-])(=O)O)(=O)O)[N]4C5=C(N=C4)C(=NC=N5)N
• InChI: 1S/C16H16N8O16P2/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(37-15)3-36-42(34,35)40-41(31,32)33)38-16(39-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7-8,11-12,15H,3H2,(H,34,35)(H2,17,18,19)(H2,31,32,33)/p-1/t7-,8?,11?,12?,15-,16?/m1/s1
• InChIKey: WYOHYTDXVJMKHS-LKSVHCESSA-M

Properties

• Boiling point: 1034.747°C at 760 mmHg (Cal.)
• Flash point: 579.594°C (Cal.)